| Age | Commit message (Collapse) | Author | Files | Lines | |
|---|---|---|---|---|---|
| 12 days | Improve test coverage and use testthat 3rd editionHEADmain | Ranke Johannes | 1 | -1/+2 | |
| 12 days | Adapt to new SMILES names at PubChem | Ranke Johannes | 1 | -3/+3 | |
| This may break some code using the old smiles names "PubChem_Canonical" and "PubChem_Isomeric" instead of the new smiles names "PubChem" (including isotopic and stereochemical information) and "PubChem_Connectivity" (only containing connectivity, but still canonical). Further changes in this commit: - A fix to the test target in the makefile - Use markdown syntax for link to objects from other packages in the documentation - Adapt the tests - Increase test coverage a bit | |||||
| 2024-11-28 | Polish documentation and Makefile | Ranke Johannes | 1 | -3/+3 | |
| The Makefile was adjusted to the way used in other packages of mine. Note that, @inheritParams does not work for superclasses yet, see https://github.com/r-lib/roxygen2/issues/996, so some function parameters are documented twice. | |||||
| 2024-08-05 | Set identifiers to NA if not initialized, add NEWS | Ranke Johannes | 1 | -2/+2 | |
| 2024-06-20 | Use first 27 chars from InChIKey if BCPC returns more | Ranke Johannes | 1 | -2/+2 | |
| 2024-06-20 | Fix rdkit availability, prefer user/isomeric SMILES | Ranke Johannes | 1 | -1/+1 | |
| In cases that the user specifies an isomeric SMILES, we want to use that with rdkit. If the user does not specify a SMILES, we prefer the isomeric one from PubChem over the canonical one, where stereochemistry is not defined. | |||||
| 2024-04-07 | Bump version and date | Johannes Ranke | 1 | -2/+2 | |
| 2024-04-05 | Delay loading of the rdkit module | Johannes Ranke | 1 | -3/+3 | |
| According to the recommendation found here: https://rstudio.github.io/reticulate/articles/package.html#delay-loading-python-modules | |||||
| 2023-11-12 | Add pkgdown url to DESCRIPTON and _pkgdown.yml | Johannes Ranke | 1 | -1/+1 | |
| 2023-11-11 | Start new version, rename pp to ppp, more docs | Ranke Johannes | 1 | -2/+2 | |
| 2023-11-10 | Make an RStudio project and improve the docs | Ranke Johannes | 1 | -5/+5 | |
| 2023-06-09 | Move reticulate to suggests | Johannes Ranke | 1 | -3/+3 | |
| We need it to check for rdkit availability | |||||
| 2022-11-11 | Update docs, use run.sh on travis | Johannes Ranke | 1 | -2/+2 | |
| 2021-11-19 | Update tests and logs | Johannes Ranke | 1 | -1/+1 | |
| 2021-11-18 | Use reticulate instead of PythonInR, alanwood has moved | Johannes Ranke | 1 | -5/+5 | |
| Because the pesticide compendium at alanwood.net has moved to bcpc.org, we need to depend on a development branch of webchem at the moment. | |||||
| 2020-10-13 | Adapt to changes in webchem | Johannes Ranke | 1 | -1/+0 | |
| Unfortunately, tests only pass sometimes, it seems PubChem is not always responding | |||||
| 2020-10-13 | Temporarily remove @example tags | Johannes Ranke | 1 | -3/+3 | |
| Due to r-lib/roxygen2#1158 | |||||
| 2019-07-15 | Add chent$emf() function based on devEMF | Johannes Ranke | 1 | -3/+4 | |
| 2019-03-20 | Use shQuote for filename creation in chent$pdf() | Johannes Ranke | 1 | -1/+1 | |
| 2019-02-21 | Use codecov and update docs | Johannes Ranke | 1 | -1/+2 | |
| 2019-02-19 | Use rsvg instead of grConvert | Johannes Ranke | 1 | -3/+2 | |
| as grConvert is not on CRAN | |||||
| 2019-02-19 | Change package URL to github to get source code links | Johannes Ranke | 1 | -1/+1 | |
| 2019-02-19 | Start using travis and update a test | Johannes Ranke | 1 | -5/+6 | |
| It seems the canonical SMILES for glyphosate on PubChem has dropped the designation of the two charges | |||||
| 2018-09-27 | Soil names for soil sorption tables | Johannes Ranke | 1 | -1/+1 | |
| 2018-06-29 | More details for soil degradation | Johannes Ranke | 1 | -1/+1 | |
| 2018-06-22 | Add country field to soil degradation data | Johannes Ranke | 1 | -1/+1 | |
| 2018-05-20 | Change pH_type to pH_medium | Johannes Ranke | 1 | -1/+1 | |
| 2018-05-18 | Revisited soil degradation and sorption | Johannes Ranke | 1 | -1/+1 | |
| 2018-05-16 | Vapour pressure and water solubility, use remark | Johannes Ranke | 1 | -1/+1 | |
| instead of comment, as comment is a special attribute in R | |||||
| 2018-03-01 | Rebuild static documentation with current pkdown | Johannes Ranke | 1 | -2/+3 | |
| 2017-06-13 | Make grConvert optional as it vanished on Windows | Johannes Ranke | 1 | -5/+5 | |
| 2017-03-17 | Support a common template for depictions | Johannes Ranke | 1 | -1/+1 | |
| 2017-03-15 | Rerun pkgdown | Johannes Ranke | 1 | -1/+1 | |
| 2017-03-06 | Some updates | Johannes Ranke | 1 | -2/+2 | |
| 2016-12-19 | Make the pdf structures larger, update docs | Johannes Ranke | 1 | -1/+1 | |
| 2016-12-05 | Use new rdkit drawing code | Johannes Ranke | 1 | -6/+7 | |
| This is SVG only, therefore use grConvert to convert to postscript before importing using grImport. SVG size is currently hardcoded. | |||||
| 2016-10-14 | Better handling of ambiguous names and "source"s | Johannes Ranke | 1 | -2/+2 | |
| 2016-10-13 | Fix retrieving pubchem infos for ambiguous names | Johannes Ranke | 1 | -2/+2 | |
| 2016-10-08 | Add a method to write cropped pdf files | Johannes Ranke | 1 | -1/+1 | |
| 2016-09-27 | PythonInR optional, adapt to current webchem | Johannes Ranke | 1 | -8/+17 | |
| 2015-10-16 | Some improvements, especially in loading chyaml | Johannes Ranke | 1 | -2/+2 | |
| 2015-10-02 | Some maintenance work | Johannes Ranke | 1 | -1/+1 | |
| 2015-09-28 | Several changes heading for a release to the public | Johannes Ranke | 1 | -3/+6 | |
| - Add tests - Add staticdocs - Documentation improvements - Several small code improvements | |||||
| 2015-09-11 | Working version with basic functionality | Johannes Ranke | 1 | -2/+2 | |
| 2015-08-26 | Initial commit | Johannes Ranke | 1 | -0/+16 | |
 |
index : chents | |
| Chemical entities as R objects (also on github) | Johannes Ranke |
| summaryrefslogtreecommitdiff |
path: root/DESCRIPTION